N-(1-{7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase ID: 395608
• Molecular Formular: C18H25ClFN5O2S
• Molecular Mass: 429.9398032
• Monoisotopic Mass: 429.14015197
• SMILES: c1(n2c(nn1)CCN(Cc1c(F)cccc1Cl)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1c(F)cccc1Cl)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H25ClFN5O2S/c1-12(2)17(23-28(3,26)27)18-22-21-16-7-8-24(9-10-25(16)18)11-13-14(19)5-4-6-15(13)20/h4-6,12,17,23H,7-11H2,1-3H3
• InChIKey: NRGFGSVVJRROPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC Traditional name: N-(1-{7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• Synonyms: N-{1-[7-(2-chloro-6-fluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.893474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.53229696
• LogD (pH = 7.4): 1.1686542
• Log P: 1.6383507
• Molar Refractivity: 108.6943 cm^3
• Polarizability: 41.866554 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.35
• LOG S: -3.03
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4